8-[[4-[3-(difluoromethoxy)-4-fluoro-N-(oxolan-3-ylmethyl)anilino]cyclohexyl]-methylamino]-5-methyl-6-oxo-1,5-naphthyridine-2-carbonitrile

C29H32F3N5O3 — CID 164539632

IUPAC8-[[4-[3-(difluoromethoxy)-4-fluoro-N-(oxolan-3-ylmethyl)anilino]cyclohexyl]-methylamino]-5-methyl-6-oxo-1,5-naphthyridine-2-carbonitrile
SMILESCN(c1cc(=O)n(C)c2ccc(C#N)nc12)C1CCC(N(CC2CCOC2)c2ccc(F)c(OC(F)F)c2)CC1
InChIInChI=1S/C29H32F3N5O3/c1-35(25-14-27(38)36(2)24-10-3-19(15-33)34-28(24)25)20-4-6-21(7-5-20)37(16-18-11-12-39-17-18)22-8-9-23(30)26(13-22)40-29(31)32/h3,8-10,13-14,18,20-21,29H,4-7,11-12,16-17H2,1-2H3
InChIKeyHYPLFELWAVPUDR-UHFFFAOYSA-N
MW555.60 g/mol
LogP4.84
Rot. Bonds8

About 8-[[4-[3-(difluoromethoxy)-4-fluoro-N-(oxolan-3-ylmethyl)anilino]cyclohexyl]-methylamino]-5-methyl-6-oxo-1,5-naphthyridine-2-carbonitrile

8-[[4-[3-(difluoromethoxy)-4-fluoro-N-(oxolan-3-ylmethyl)anilino]cyclohexyl]-methylamino]-5-methyl-6-oxo-1,5-naphthyridine-2-carbonitrile (PubChem CID 164539632) has the molecular formula C29H32F3N5O3 and a molecular weight of 555.60 g/mol. Its IUPAC name is 8-[[4-[3-(difluoromethoxy)-4-fluoro-N-(oxolan-3-ylmethyl)anilino]cyclohexyl]-methylamino]-5-methyl-6-oxo-1,5-naphthyridine-2-carbonitrile.

Molecular Properties

Compound Name8-[[4-[3-(difluoromethoxy)-4-fluoro-N-(oxolan-3-ylmethyl)anilino]cyclohexyl]-methylamino]-5-methyl-6-oxo-1,5-naphthyridine-2-carbonitrile
PubChem CID164539632
Molecular FormulaC29H32F3N5O3
Molecular Weight555.60 g/mol
Exact Mass555.25
IUPAC Name8-[[4-[3-(difluoromethoxy)-4-fluoro-N-(oxolan-3-ylmethyl)anilino]cyclohexyl]-methylamino]-5-methyl-6-oxo-1,5-naphthyridine-2-carbonitrile
SMILESCN(c1cc(=O)n(C)c2ccc(C#N)nc12)C1CCC(N(CC2CCOC2)c2ccc(F)c(OC(F)F)c2)CC1
InChIInChI=1S/C29H32F3N5O3/c1-35(25-14-27(38)36(2)24-10-3-19(15-33)34-28(24)25)20-4-6-21(7-5-20)37(16-18-11-12-39-17-18)22-8-9-23(30)26(13-22)40-29(31)32/h3,8-10,13-14,18,20-21,29H,4-7,11-12,16-17H2,1-2H3
InChIKeyHYPLFELWAVPUDR-UHFFFAOYSA-N
XLogP4.84
TPSA83.62 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500555.60
LogP ≤ 54.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze 8-[[4-[3-(difluoromethoxy)-4-fluoro-N-(oxolan-3-ylmethyl)anilino]cyclohexyl]-methylamino]-5-methyl-6-oxo-1,5-naphthyridine-2-carbonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 8-[[4-[3-(difluoromethoxy)-4-fluoro-N-(oxolan-3-ylmethyl)anilino]cyclohexyl]-methylamino]-5-methyl-6-oxo-1,5-naphthyridine-2-carbonitrile?
The IUPAC name of 8-[[4-[3-(difluoromethoxy)-4-fluoro-N-(oxolan-3-ylmethyl)anilino]cyclohexyl]-methylamino]-5-methyl-6-oxo-1,5-naphthyridine-2-carbonitrile (CID 164539632) is 8-[[4-[3-(difluoromethoxy)-4-fluoro-N-(oxolan-3-ylmethyl)anilino]cyclohexyl]-methylamino]-5-methyl-6-oxo-1,5-naphthyridine-2-carbonitrile.
What is the SMILES notation for 8-[[4-[3-(difluoromethoxy)-4-fluoro-N-(oxolan-3-ylmethyl)anilino]cyclohexyl]-methylamino]-5-methyl-6-oxo-1,5-naphthyridine-2-carbonitrile?
The canonical SMILES for 8-[[4-[3-(difluoromethoxy)-4-fluoro-N-(oxolan-3-ylmethyl)anilino]cyclohexyl]-methylamino]-5-methyl-6-oxo-1,5-naphthyridine-2-carbonitrile is CN(c1cc(=O)n(C)c2ccc(C#N)nc12)C1CCC(N(CC2CCOC2)c2ccc(F)c(OC(F)F)c2)CC1.
What is the InChIKey of 8-[[4-[3-(difluoromethoxy)-4-fluoro-N-(oxolan-3-ylmethyl)anilino]cyclohexyl]-methylamino]-5-methyl-6-oxo-1,5-naphthyridine-2-carbonitrile?
The InChIKey is HYPLFELWAVPUDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H32F3N5O3/c1-35(25-14-27(38)36(2)24-10-3-19(15-33)34-28(24)25)20-4-6-21(7-5-20)37(16-18-11-12-39-17-18)22-8-9-23(30)26(13-22)40-29(31)32/h3,8-10,13-14,18,20-21,29H,4-7,11-12,16-17H2,1-2H3.
What are the key properties of 8-[[4-[3-(difluoromethoxy)-4-fluoro-N-(oxolan-3-ylmethyl)anilino]cyclohexyl]-methylamino]-5-methyl-6-oxo-1,5-naphthyridine-2-carbonitrile?
8-[[4-[3-(difluoromethoxy)-4-fluoro-N-(oxolan-3-ylmethyl)anilino]cyclohexyl]-methylamino]-5-methyl-6-oxo-1,5-naphthyridine-2-carbonitrile has a molecular weight of 555.60 g/mol, XLogP of 4.84, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[[4-[3-(difluoromethoxy)-4-fluoro-N-(oxolan-3-ylmethyl)anilino]cyclohexyl]-methylamino]-5-methyl-6-oxo-1,5-naphthyridine-2-carbonitrile is sourced from PubChem (CID 164539632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).